5-amino-2-cyano-4-fluorobenzoic acid

C8H5FN2O2 — CID 21266837

IUPAC5-amino-2-cyano-4-fluorobenzoic acid
SMILESN#Cc1cc(F)c(N)cc1C(=O)O
InChIInChI=1S/C8H5FN2O2/c9-6-1-4(3-10)5(8(12)13)2-7(6)11/h1-2H,11H2,(H,12,13)
InChIKeyNWDPKPBHTFRTTJ-UHFFFAOYSA-N
MW180.14 g/mol
LogP0.98
Rot. Bonds1

About 5-amino-2-cyano-4-fluorobenzoic acid

5-amino-2-cyano-4-fluorobenzoic acid (PubChem CID 21266837) has the molecular formula C8H5FN2O2 and a molecular weight of 180.14 g/mol. Its IUPAC name is 5-amino-2-cyano-4-fluorobenzoic acid.

Molecular Properties

Compound Name5-amino-2-cyano-4-fluorobenzoic acid
PubChem CID21266837
Molecular FormulaC8H5FN2O2
Molecular Weight180.14 g/mol
Exact Mass180.03
IUPAC Name5-amino-2-cyano-4-fluorobenzoic acid
SMILESN#Cc1cc(F)c(N)cc1C(=O)O
InChIInChI=1S/C8H5FN2O2/c9-6-1-4(3-10)5(8(12)13)2-7(6)11/h1-2H,11H2,(H,12,13)
InChIKeyNWDPKPBHTFRTTJ-UHFFFAOYSA-N
XLogP0.98
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.14
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-4-chloro-2-cyanobenzoic acid
CID 171018667
2-cyano-5-fluoro-4-iodobenzoic acid
CID 130935447
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
5-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653970
2-cyano-4-(hydroxymethyl)-5-methylbenzoic acid
CID 131214022
5-bromo-2-cyano-4-hydroxybenzoic acid
CID 121227775
2-cyano-5-(difluoromethoxy)-4-iodobenzoic acid
CID 119010336
5-fluoro-2,4-dimethoxybenzoic acid;5-fluoro-2,4-dimethoxybenzonitrile
CID 159510028
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
4-cyano-5-fluoro-2-methoxybenzoic acid
CID 131092344
4,5-diamino-2-(2-chloroacetyl)benzonitrile
CID 171012333

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-cyano-4-fluorobenzoic acid?
The IUPAC name of 5-amino-2-cyano-4-fluorobenzoic acid (CID 21266837) is 5-amino-2-cyano-4-fluorobenzoic acid.
What is the SMILES notation for 5-amino-2-cyano-4-fluorobenzoic acid?
The canonical SMILES for 5-amino-2-cyano-4-fluorobenzoic acid is N#Cc1cc(F)c(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-cyano-4-fluorobenzoic acid?
The InChIKey is NWDPKPBHTFRTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5FN2O2/c9-6-1-4(3-10)5(8(12)13)2-7(6)11/h1-2H,11H2,(H,12,13).
What are the key properties of 5-amino-2-cyano-4-fluorobenzoic acid?
5-amino-2-cyano-4-fluorobenzoic acid has a molecular weight of 180.14 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-cyano-4-fluorobenzoic acid is sourced from PubChem (CID 21266837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).